|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C12H9N3O/c16-12-14-10-6-9(7-13-11(10)15-12)8-4-2-1-3-5-8/h1-7H,(H2,13,14,15,16)
|
|
chemicalCompound:standardIn... |
PPCNMZPSQZFFGM-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
O=C1Nc2cc(cnc2N1)c3ccccc3
|
|
chemicalCompound:molecularF... |
C12H9N3O
|
|
chemicalCompound:moleculeId |
1324747
|
|
chemicalCompound:mwFreebase |
211.219
|
|
chemicalCompound:alogp |
1.599
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
54.02
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
12
|
|
chemicalCompound:acdLogP |
2.661
|
|
chemicalCompound:acdLogD |
2.661
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
211.219
|
|
chemicalCompound:acdMostBpk... |
3.162
|
|
chemicalCompound:chemblId |
CHEMBL2003456
|
|
chemicalCompound:maxPhase |
0
|
|
chemicalCompound:therapeuti... |
0
|
|
chemicalCompound:dosedIngre... |
No
|
|
chemicalCompound:structureT... |
|
|
chemicalCompound:chebi |
|
|
chemicalCompound:moleculeTy... |
|
|
chemicalCompound:oral |
No
|
|
chemicalCompound:parenteral |
No
|
|
chemicalCompound:topical |
No
|
|
chemicalCompound:blackBoxWa... |
No
|
|
chemicalCompound:naturalPro... |
No
|
|
chemicalCompound:proDrug |
No
|
|
chemicalCompound:activity |
activity:9511419,
activity:9520049,
activity:9520265,
activity:9520525,
activity:9520755,
activity:9523376,
activity:9523797,
activity:9528021,
activity:9529029,
activity:9532959,
activity:9533305,
activity:9536007,
activity:9536259,
activity:9536527,
activity:9536771,
activity:9539897,
activity:9540475,
activity:9545414,
activity:9548765,
activity:9548958,
activity:9549344,
activity:9552228,
activity:9552795,
activity:9557308,
activity:9557851,
activity:9560861,
activity:9561095,
activity:9561628,
activity:9565377,
activity:9565756,
activity:9568827,
activity:9570328,
activity:9572202,
activity:9573488,
activity:9574916,
activity:9575202,
activity:9576194,
activity:9577157,
activity:9577682,
activity:9578430,
activity:9579144,
activity:9580154,
activity:9581823,
activity:9581999,
activity:9583138,
activity:9583239,
activity:9584569,
activity:9584940,
activity:9586317,
activity:9586724,
activity:9587278,
activity:9587532,
activity:9587786,
activity:9589316,
activity:9590009,
activity:9592719,
activity:9593527,
activity:9594504,
activity:9594821,
activity:9595248,
activity:9595627,
activity:9596378,
activity:9597035,
activity:9597813,
activity:9598854,
activity:9599949
|
